CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196794_s0_p7 (2539624)

Formula C₂₄H₃₃N₂O

MW 365.54

InChIKey GNCWJXXWGCIBCY-ZTNHEBGGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.8454

PSA 24.75

MR 117.528

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.67896

PM7_Total_Energy_ev -4055.33028

PM7_Electronic_Energy_ev -36606.4864

PM7_Dipole_Debye 5.21272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.05

PM7_LUMO_Energy_ev -3.396

PM7_COSMO_Area_square_ang 412.31

PM7_COSMO_Volue_cubic_ang 493.32

PM7_Electron_Affinity_ev 3.396

PM7_Ionization_Energy_ev 12.05

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -7.723

PM7_Electronigativity_ev 7.723

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 6.89215726831523

OPENEYE_Name ~{N}-[(1~{S})-1-phenylethyl]-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]propanamide

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)CC)C(c3ccccc3)C

Canonical_SMILES CCC(=O)N([C@H](c1ccccc1)C)[C@@H]1CC[N@H+](CC1)CCc1ccccc1

InChI 1/C24H32N2O/c1-3-24(27)26(20(2)22-12-8-5-9-13-22)23-15-18-25(19-16-23)17-14-21-10-6-4-7-11-21/h4-13,20,23H,3,14-19H2,1-2H3/p+1/fC24H33N2O/h25H/q+1

InChI_3D 1S/C24H32N2O/c1-3-24(27)26(20(2)22-12-8-5-9-13-22)23-15-18-25(19-16-23)17-14-21-10-6-4-7-11-21/h4-13,20,23H,3,14-19H2,1-2H3/p+1/t20-/m0/s1

AuxInfo 1/1/N:19,20,22,1,2,3,4,5,6,7,8,9,10,21,14,15,23,16,17,24,11,12,18,13,25,26,27/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;;s11;s13s19;s21;s12s20;s16s17s23;s13s18s24;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:-3.7114,6.4158,0;-.5089,-5.8134,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-1.1532,-5.0486,0;.4766,-5.6436,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.8085,-4.1043,0;.8213,-4.6993,0;-2.4161,4.8783,0;.1805,-3.9249,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;-.1587,-1.9381,0;-1.7718,4.1135,0;2.7506,-1.9356,0;-1.1275,3.3488,0;.7807,-2.281,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-4.0335,6.7982,0;-.6804,-6.2831,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.6455,-5.1356,0;.7971,-6.0274,0;-1.5878,5.9148,0;-3.5781,4.238,0;-1.1306,-3.7219,0;1.3141,-4.6144,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.776,-2.3813,0;3.0093,-3.0233,0;3.7137,-3.0856,0;-.3302,-2.4078,0;.0128,-1.4684,0;-.6284,-1.7666,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.3673,-2.2567,0;3.1339,-1.6146,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.2503,-2.4525,0;.3221,2.3928,0;

Duplicates CHEMBL5196794_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196794_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196794_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196794_s0_p7.sdf

Formula	C₂₄H₃₃N₂O
MW	365.54
InChIKey	GNCWJXXWGCIBCY-ZTNHEBGGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.8454
PSA	24.75
MR	117.528
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.67896
PM7_Total_Energy_ev	-4055.33028
PM7_Electronic_Energy_ev	-36606.4864
PM7_Dipole_Debye	5.21272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.05
PM7_LUMO_Energy_ev	-3.396
PM7_COSMO_Area_square_ang	412.31
PM7_COSMO_Volue_cubic_ang	493.32
PM7_Electron_Affinity_ev	3.396
PM7_Ionization_Energy_ev	12.05
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-7.723
PM7_Electronigativity_ev	7.723
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	6.89215726831523
OPENEYE_Name	~{N}-[(1~{S})-1-phenylethyl]-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]propanamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)CC)C(c3ccccc3)C
Canonical_SMILES	CCC(=O)N([C@H](c1ccccc1)C)[C@@H]1CC[N@H+](CC1)CCc1ccccc1
InChI	1/C24H32N2O/c1-3-24(27)26(20(2)22-12-8-5-9-13-22)23-15-18-25(19-16-23)17-14-21-10-6-4-7-11-21/h4-13,20,23H,3,14-19H2,1-2H3/p+1/fC24H33N2O/h25H/q+1
InChI_3D	1S/C24H32N2O/c1-3-24(27)26(20(2)22-12-8-5-9-13-22)23-15-18-25(19-16-23)17-14-21-10-6-4-7-11-21/h4-13,20,23H,3,14-19H2,1-2H3/p+1/t20-/m0/s1
AuxInfo	1/1/N:19,20,22,1,2,3,4,5,6,7,8,9,10,21,14,15,23,16,17,24,11,12,18,13,25,26,27/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;;s11;s13s19;s21;s12s20;s16s17s23;s13s18s24;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:-3.7114,6.4158,0;-.5089,-5.8134,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-1.1532,-5.0486,0;.4766,-5.6436,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.8085,-4.1043,0;.8213,-4.6993,0;-2.4161,4.8783,0;.1805,-3.9249,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;-.1587,-1.9381,0;-1.7718,4.1135,0;2.7506,-1.9356,0;-1.1275,3.3488,0;.7807,-2.281,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-4.0335,6.7982,0;-.6804,-6.2831,0;-2.558,7.0647,0;-4.5467,5.3894,0;-1.6455,-5.1356,0;.7971,-6.0274,0;-1.5878,5.9148,0;-3.5781,4.238,0;-1.1306,-3.7219,0;1.3141,-4.6144,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.776,-2.3813,0;3.0093,-3.0233,0;3.7137,-3.0856,0;-.3302,-2.4078,0;.0128,-1.4684,0;-.6284,-1.7666,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.3673,-2.2567,0;3.1339,-1.6146,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.2503,-2.4525,0;.3221,2.3928,0;
Duplicates	CHEMBL5196794_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196794_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196794_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196794_s0_p7.sdf